Reactions Representation

Reaction Representation. From the outset, this project was shaped by the graphical form of traditional organic reaction representations ... 

Sankar P, Aghila G (2006) Design and development of chemical ontologies for reaction representation. J Chem Inf Model 46 2355-2368... 

This kind of reaction representation cannot take into account, at this stage, the environment of the structure. These factors will be dealt with in the following module. 

Reactions. Chemical reactions extend the structure representation by adding information about what role the structure plays in the reaction (reactant, catalyst, solvent, product, etc.). Reaction representation may also include information about what bonds are made or broken during the reaction, and which atoms are involved in reacting centers. It is also common to use a hierarchical organization for reaction information (reaction > variation > reactants, catalysts, solvents, products, etc.). 

The deeper the level of reaction representation the more information can be accessed, the more insight can be gained. 

Level 3 of Reaction Representation The Bond Rearrangement Scheme... 

Fig. 6.2 A 3D Diels-Alder reaction representation (view generated using Spartan)...

As anticipated on the basis of the idea that the rate-determining step in the El reaction is the same as that in the SnI reaction, representations such as that of Figures 7.17 and 7.18, shown for the path of El elimination from a 2-halo-2-methyl substrate (L = halogen) to the corresponding alkene product (i.e., 2-methylpropene [(CH3)2C=CH2]), will be strikingly similar to that seen for an SnI reaction on the same substrate. Thus, except for the product-determining step, it would be anticipated that the paths seen in Figures 7.6 (or 7.7) and 7.17 (or 7.18) would be the same. 

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